1-[5-[4-cyano-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid

C24H24N6O4 — CID 90427011

IUPAC1-[5-[4-cyano-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCC(OC(=O)Nc1c(C#N)cnn1-c1ccc(N2CCC(C(=O)O)CC2)nc1)c1ccccc1
InChIInChI=1S/C24H24N6O4/c1-16(17-5-3-2-4-6-17)34-24(33)28-22-19(13-25)14-27-30(22)20-7-8-21(26-15-20)29-11-9-18(10-12-29)23(31)32/h2-8,14-16,18H,9-12H2,1H3,(H,28,33)(H,31,32)
InChIKeyWKTTYGRSUJLFJH-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.75
Rot. Bonds6

About 1-[5-[4-cyano-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[5-[4-cyano-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 90427011) has the molecular formula C24H24N6O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is 1-[5-[4-cyano-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[4-cyano-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID90427011
Molecular FormulaC24H24N6O4
Molecular Weight460.49 g/mol
Exact Mass460.19
IUPAC Name1-[5-[4-cyano-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCC(OC(=O)Nc1c(C#N)cnn1-c1ccc(N2CCC(C(=O)O)CC2)nc1)c1ccccc1
InChIInChI=1S/C24H24N6O4/c1-16(17-5-3-2-4-6-17)34-24(33)28-22-19(13-25)14-27-30(22)20-7-8-21(26-15-20)29-11-9-18(10-12-29)23(31)32/h2-8,14-16,18H,9-12H2,1H3,(H,28,33)(H,31,32)
InChIKeyWKTTYGRSUJLFJH-UHFFFAOYSA-N
XLogP3.75
TPSA133.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-cyano-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[4-cyano-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 90427011) is 1-[5-[4-cyano-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[4-cyano-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[4-cyano-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid is CC(OC(=O)Nc1c(C#N)cnn1-c1ccc(N2CCC(C(=O)O)CC2)nc1)c1ccccc1.
What is the InChIKey of 1-[5-[4-cyano-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is WKTTYGRSUJLFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4/c1-16(17-5-3-2-4-6-17)34-24(33)28-22-19(13-25)14-27-30(22)20-7-8-21(26-15-20)29-11-9-18(10-12-29)23(31)32/h2-8,14-16,18H,9-12H2,1H3,(H,28,33)(H,31,32).
What are the key properties of 1-[5-[4-cyano-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[5-[4-cyano-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 460.49 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-cyano-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 90427011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).